# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/abcaa358-566b-4994-8efc-bb199541a418/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Ca(AlCl4)2 / I4_1/acd (142) / materials id 570703](https://mdr.nims.go.jp/datasets/17f2c4fc-cd50-4ce9-849a-a511c6738e1a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Ca Al Cl   1.0    11.3879670900000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.3879670900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.5236228499999989 Ca Al Cl   8  16  64Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.9767638700000000  0.2500000000000000  0.8750000000000000   0.2500000000000000  0.9767638700000000  0.6250000000000000   0.2500000000000000  0.4767638700000000  0.6250000000000000   0.0232361300000000  0.7500000000000000  0.8750000000000000   0.7500000000000000  0.0232361300000000  0.6250000000000000   0.4767638700000000  0.2500000000000000  0.8750000000000000   0.5232361300000000  0.7500000000000000  0.8750000000000000   0.7500000000000000  0.5232361300000000  0.6250000000000000   0.4767638700000000  0.7500000000000000  0.3750000000000000   0.7500000000000000  0.4767638700000000  0.1250000000000000   0.7500000000000000  0.9767638700000000  0.1250000000000000   0.5232361300000000  0.2500000000000000  0.3750000000000000   0.2500000000000000  0.5232361300000000  0.1250000000000000   0.9767638700000000  0.7500000000000000  0.3750000000000000   0.0232361300000000  0.2500000000000000  0.3750000000000000   0.2500000000000000  0.0232361300000000  0.1250000000000000   0.7793273800000000  0.4144249100000000  0.7139811800000000   0.0855750900000000  0.7793273800000000  0.4639811800000000   0.7793273800000000  0.9144249100000000  0.5360188200000000   0.6244355500000001  0.5917463500000000  0.8710119300000000   0.1244355500000000  0.9082536500000000  0.8710119300000000   0.9082536500000000  0.6244355500000001  0.6210119300000000   0.2206726200000000  0.0855750900000000  0.5360188200000000   0.9144249100000000  0.2206726200000000  0.4639811800000000   0.7206726200000000  0.9144249100000000  0.7139811800000000   0.4082536500000000  0.3755644500000000  0.6289880700000000   0.3755644500000000  0.4082536500000000  0.8710119300000000   0.8755644499999999  0.5917463500000000  0.3789880700000000   0.0917463500000000  0.8755644499999999  0.6289880700000000   0.4144249100000000  0.7793273800000000  0.7860188200000000   0.2793273800000000  0.5855750900000001  0.5360188200000000   0.5855750900000001  0.7206726200000000  0.4639811800000000   0.6244355500000001  0.0917463500000000  0.3789880700000000   0.5855750900000001  0.2206726200000000  0.7860188200000000   0.4144249100000000  0.2793273800000000  0.4639811800000000   0.2206726200000000  0.5855750900000001  0.7139811800000000   0.4082536500000000  0.8755644499999999  0.6210119300000000   0.5917463500000000  0.6244355500000001  0.6289880700000000   0.9144249100000000  0.7206726200000000  0.7860188200000000   0.7206726200000000  0.4144249100000000  0.5360188200000000   0.1244355500000000  0.4082536500000000  0.3789880700000000   0.3755644500000000  0.9082536500000000  0.3789880700000000   0.2793273800000000  0.0855750900000000  0.7139811800000000   0.5917463500000000  0.1244355500000000  0.6210119300000000   0.8755644499999999  0.0917463500000000  0.8710119300000000   0.0917463500000000  0.3755644500000000  0.6210119300000000   0.0855750900000000  0.2793273800000000  0.7860188200000000   0.9082536500000000  0.1244355500000000  0.6289880700000000   0.2793273800000000  0.9144249100000000  0.2139811800000000   0.5855750900000001  0.2793273800000000  0.9639811800000000   0.2793273800000000  0.4144249100000000  0.0360188200000000   0.1244355500000000  0.0917463500000000  0.3710119300000000   0.6244355500000001  0.4082536500000000  0.3710119300000000   0.4082536500000000  0.1244355500000000  0.1210119300000000   0.7206726200000000  0.5855750900000001  0.0360188200000000   0.4144249100000000  0.7206726200000000  0.9639811800000000   0.2206726200000000  0.4144249100000000  0.2139811800000000   0.9082536500000000  0.8755644499999999  0.1289880700000000   0.8755644499999999  0.9082536500000000  0.3710119300000000   0.3755644500000000  0.0917463500000000  0.8789880700000000   0.5917463500000000  0.3755644500000000  0.1289880700000000   0.9144249100000000  0.2793273800000000  0.2860188200000000   0.7793273800000000  0.0855750900000000  0.0360188200000000   0.0855750900000000  0.2206726200000000  0.9639811800000000   0.1244355500000000  0.5917463500000000  0.8789880700000000   0.0855750900000000  0.7206726200000000  0.2860188200000000   0.9144249100000000  0.7793273800000000  0.9639811800000000   0.7206726200000000  0.0855750900000000  0.2139811800000000   0.9082536500000000  0.3755644500000000  0.1210119300000000   0.0917463500000000  0.1244355500000000  0.1289880700000000   0.4144249100000000  0.2206726200000000  0.2860188200000000   0.2206726200000000  0.9144249100000000  0.0360188200000000   0.6244355500000001  0.9082536500000000  0.8789880700000000   0.8755644499999999  0.4082536500000000  0.8789880700000000   0.7793273800000000  0.5855750900000001  0.2139811800000000   0.0917463500000000  0.6244355500000001  0.1210119300000000   0.3755644500000000  0.5917463500000000  0.3710119300000000   0.5917463500000000  0.8755644499999999  0.1210119300000000   0.5855750900000001  0.7793273800000000  0.2860188200000000   0.4082536500000000  0.6244355500000001  0.1289880700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000